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Density Functional Theory Prediction of the Different Binding Sites For Ce in C78; C80 and C82 Cages Insights Through Electronic Structure
Tyndall National Institute, University College Cork.
2008 (English)Conference paper, Poster (Refereed)
Abstract [en]

Fullerenes; that have one metal atom encapsulated; are relatively well studied compared to species that have two elements inside the cage.1-5 Cerium; the most reactive elements of the rare earth group can be encapsulated into fullerene (C78; C80; C82) cages;1 which works as a n-dopant and in the incarcerated form it can be used as quantum bits in quantum computing2. Understanding of the position and the nature of binding of the metal atom inside the cage is important as it controls the structural and electronic properties of the molecule which in turn is essential in suggesting a novel candidate in the field of molecular electronics. Based on our DFT calculations; we have found that Ce prefers a specific and unique binding site in C82-C2v and has a C2v symmetric structure which we explain by the specific charge pattern of this binding site and the symmetry of the MO s that comply well with the Ce d orbital bonding.6 Analysis of all six membered rings of C80-Ih shows that all these rings have the distinct charge pattern; and therefore it is anticipated that two Ce atoms in Ce2@C80 should adapt to D2h symmetry where two Ce atoms binds with a center of a six-membered ring with a maximum distance due to the nature electrostatic repulsion between these two Ce atoms. But our DFT calculations show that Ce atoms in Ce2@C80 prefer a D3d configuration where two Ce atoms reside on-top of a carbon atom on the C3 axis of C80-Ih. We explain this fact by analyzing the electronic structure and expect similar things to happen in Ce2@C78. But in Ce2@C78 unlike Ce2@C80; Ce has its binding pattern as in Ce@C82 (binding to a center of a six-membered ring). We explain this variation in binding by analyzing its electronic structure and also explain the nature of the charge transfer between the Ce atoms and the cage (C82 and C80).

Place, publisher, year, edition, pages
URN: urn:nbn:se:ltu:diva-38370Local ID: cbe5065f-9228-4e0d-be9f-57ba4ec58f78OAI: diva2:1011870
International Workshop on Computational Magnetism and Spintronics : 02/11/2008 - 09/11/2008
Upprättat; 2008; 20130425 (andbra)Available from: 2016-10-03 Created: 2016-10-03

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